Dresden 2020 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 66: Poster Session Transport
TT 66.8: Poster
Donnerstag, 19. März 2020, 15:00–19:00, P2/EG
Electronic Transport through PEEB between Au(111) facets: A High-throughput Study — •Lokamani Lokamani1,2, Florian Günther3, Jeffrey Kelling2, Torsten Sendler1, Filip Kilibarda1, Jannic Wolf4, Thomas Huhn4, Peter Zahn1, Artur Erbe1,5, and Sibylle Gemming1,6 — 1Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Germany — 2Department of Information Services and Computing, Helmholtz-Zentrum Dresden-Rossendorf, Germany — 3Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, Brazil — 4Department of Chemistry, Universität Konstanz, Germany — 5Department of Physics, Universität Konstanz, Germany — 6Institute of Physics, Technische Universität Chemnitz, Germany
Electrical current transport through single molecules promises new possibilities for down-scaling electronic circuits. The family of p-phenylene-ethynylene derivatives provides excellent candidates for molecular electronics. Here, we present a study on the geometrical and electronic structure of 4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB) between Au-electrodes, as it is realized in mechanical break-junction experiments. We identify energetically most favorable configurations of PEEB derivatives between pyramidal Au(111) facets and investigate the electronic transport properties with semi-infinite leads using the DFTB+ code. We discuss the electronic transport properties of single PEEB molecules with anchoring groups -SH, -NH2 and -CN depending on the anchoring positions on the Au(111) facets.